23540341 -OEChem-04182409343D 41 43 0 0 0 0 0 0 0999 V2000 -1.1887 -0.8946 -1.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 0.6371 0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 2.2599 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 2.1258 1.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 2.0439 2.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 0.0405 -0.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9313 0.6722 -0.5073 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -1.0011 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.5867 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 0.1333 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -0.8604 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 -1.4649 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 -2.6896 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 0.9202 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 -2.5601 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -3.1645 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 1.1091 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 -0.3768 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1224 1.5276 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 0.4044 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5281 -0.6343 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 0.9008 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 0.8266 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 -0.0916 -1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 1.7230 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 -1.0514 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -3.1705 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 0.3552 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 1.3221 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 1.7236 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 -2.9653 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -4.0164 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1470 1.8112 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 2.4252 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 0.6371 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 -1.2403 -2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 0.5198 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 -0.0837 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2729 1.4801 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6370 -0.2628 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4794 2.6803 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 4 25 1 0 0 0 0 4 41 1 0 0 0 0 5 25 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 22 2 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 23540341 > 0.8 > 1 68 18 35 69 45 17 75 76 63 44 47 38 53 74 57 27 25 11 15 9 58 32 67 29 66 40 23 16 64 20 12 41 65 13 30 54 50 60 34 49 62 8 24 48 31 55 56 21 59 22 61 72 71 33 7 52 70 73 26 4 42 43 5 36 46 14 10 28 39 6 37 51 3 19 2 > 31 1 -0.17 10 -0.24 11 -0.15 12 0.08 13 -0.15 14 0.26 15 -0.15 16 -0.15 17 0.81 18 0.08 19 0.28 2 -0.43 20 -0.15 21 -0.15 22 0.4 24 0.16 25 0.63 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 35 0.15 36 0.15 4 -0.65 40 0.15 41 0.5 5 -0.57 6 0.05 7 -0.62 8 -0.15 > 6 > 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 3 4 5 25 anion 5 6 8 9 10 11 rings 6 7 18 20 21 22 24 rings 6 8 9 12 13 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0167327500000001 > 69.3362 > 50.911 > 10382601 240 18188772730185624586 10493431 412 18040991873553795710 10670039 82 17704066283444699897 10906281 52 18336839684233841292 1100329 8 18042685177590824268 11045977 3 14706924072797991300 11049842 53 16914813622934938511 11640471 11 18271523079573167763 1200032 147 17415867724695268601 12107698 1 17845367924296644165 12236239 1 18342167852255343711 12390115 104 18187937239051199486 12633257 1 18115012117807443428 13583140 156 16009019614190326860 13631057 29 18191577752564449655 13965767 371 17768533785881794953 14739800 52 17701228495736321034 14955137 171 16008748014102787022 15183329 4 18410852162637829070 15475509 8 18339656551398732396 17357779 13 12751240298278052714 1813 80 17692525615915739822 204376 136 18113330925209346871 20739085 24 17896327908921642828 21033648 29 17750772476578154492 21033650 10 17060618901784004867 21236236 1 18041836358692954630 21756936 100 18343024410341583707 22182937 141 18189902096067628786 23198884 109 17917991706898783654 23536364 44 13398364442273713474 23559900 14 12391215167735049118 2838139 119 18060700623982577504 3009799 131 14189576334643408510 335352 9 18041267856047952798 350125 39 17751925967085568783 38570 142 18270136620694964822 397830 11 13984949584362929948 4098825 35 16486988270882366565 437795 51 16226323708866844570 445580 204 18131069333589389672 474 4 18408600332126467219 5104073 3 17751631286176472432 57527293 21 15937562375355672881 5937810 71 17826249655865613548 59755656 520 18408602586689184470 6328613 192 18189900988905615708 633830 44 18341054017033279679 7226269 152 18412543241317594328 7808743 9 17561086843957469705 9981440 41 18060426845239101798 > 475.18 12.86 2.8 1.75 13.06 1.84 -0.21 -11.03 -0.93 0.02 -1.45 -2.64 -0.41 -2.29 > 1039.33 > 258.1 > 2 5 10 $$$$